(2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide

C24H31NO4S — CID 7688544

IUPAC(2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide
SMILESCCc1ccc(CN(C(=O)[C@@H](C)Oc2ccc(C)c(C)c2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H31NO4S/c1-5-20-7-9-21(10-8-20)15-25(22-12-13-30(27,28)16-22)24(26)19(4)29-23-11-6-17(2)18(3)14-23/h6-11,14,19,22H,5,12-13,15-16H2,1-4H3/t19-,22-/m1/s1
InChIKeyQWKCNUFXNHPOQF-DENIHFKCSA-N
MW429.58 g/mol
LogP3.85
Rot. Bonds7

About (2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide

(2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide (PubChem CID 7688544) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide
PubChem CID7688544
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Name(2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide
SMILESCCc1ccc(CN(C(=O)[C@@H](C)Oc2ccc(C)c(C)c2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H31NO4S/c1-5-20-7-9-21(10-8-20)15-25(22-12-13-30(27,28)16-22)24(26)19(4)29-23-11-6-17(2)18(3)14-23/h6-11,14,19,22H,5,12-13,15-16H2,1-4H3/t19-,22-/m1/s1
InChIKeyQWKCNUFXNHPOQF-DENIHFKCSA-N
XLogP3.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 6586285
N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3508675
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 18818033
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 3707054
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 3344644
2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3348141
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 3348137
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 4220003
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 18818107
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide
CID 3723490
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 27316933

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide (CID 7688544) is (2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide is CCc1ccc(CN(C(=O)[C@@H](C)Oc2ccc(C)c(C)c2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide?
The InChIKey is QWKCNUFXNHPOQF-DENIHFKCSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-5-20-7-9-21(10-8-20)15-25(22-12-13-30(27,28)16-22)24(26)19(4)29-23-11-6-17(2)18(3)14-23/h6-11,14,19,22H,5,12-13,15-16H2,1-4H3/t19-,22-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide?
(2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide has a molecular weight of 429.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide is sourced from PubChem (CID 7688544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).